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Cs5U2Se4ICl8

Alexandria ALEX

Alex-ID: agm010913633 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cs5U2Se4ICl8
Alex-ID
agm010913633
Elements
5
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
756.74
ų
Cell a
11.2003
Å
Cell b
11.2003
Å
Cell c
7.8790
Å
α angle
69.40
°
β angle
110.60
°
γ angle
123.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5U2Se4ICl8
Cs
5.00 · 25.0%
U
2.00 · 10.0%
Se
4.00 · 20.0%
I
1.00 · 5.0%
Cl
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8549
eV/atom
Corrected total energy
-89.5006
eV
Raw total energy
-89.5006
eV

Electronic Structure

Indirect band gap
0.3277
eV
Direct band gap
0.3344
eV
DOS at Fermi level
4.9840
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C4D5E8_3_spg71

Decomposition

Cs5U2Se4ICl8

Computed at

2024-12-08 06:59:37

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010913633).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010913633
data_agm010913633
_cell_length_a     11.20032
_cell_length_b     11.20032
_cell_length_c     7.87901
_cell_angle_alpha  69.40391
_cell_angle_beta   110.59609
_cell_angle_gamma  123.36308
_cell_volume       756.74006
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.40528 0.07148 0.16698 1.00000
  Cs2 Cs 0.59472 0.92852 0.83302 1.00000
  Cs3 Cs 0.07148 0.40528 0.83302 1.00000
  Cs4 Cs 0.92852 0.59472 0.16698 1.00000
  Cs5 Cs 0.00000 0.00000 0.50000 1.00000
  U1 U 0.39215 0.60785 0.39220 1.00000
  U2 U 0.60785 0.39215 0.60780 1.00000
  Se1 Se 0.38962 0.38947 0.74163 1.00000
  Se2 Se 0.61053 0.61038 0.74163 1.00000
  Se3 Se 0.38947 0.38962 0.25837 1.00000
  Se4 Se 0.61038 0.61053 0.25837 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.28496 0.71504 0.04881 1.00000
  Cl2 Cl 0.71506 0.28494 0.47897 1.00000
  Cl3 Cl 0.71504 0.28496 0.95119 1.00000
  Cl4 Cl 0.28494 0.71506 0.52103 1.00000
  Cl5 Cl 0.61690 0.89411 0.36158 1.00000
  Cl6 Cl 0.38310 0.10589 0.63842 1.00000
  Cl7 Cl 0.89411 0.61690 0.63842 1.00000
  Cl8 Cl 0.10589 0.38310 0.36158 1.00000
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